[Pw_forum] linmin error#2

[Pingo Mutombo]

Dear Stefano,Eyfaz,,
I found out that in order to prevent the message error to occur, I have to
increase celldm(3) from 2.5 to 8. This would mean that this parameter
somehow played a role in the relaxation process.Am I wrong?
Regards,
          Pingo





On Wed, 15 Jan 2003, Eyvaz Isaev wrote:

> Dear Pingo,
>
> In my experience this error could be avoided without
> stress (lsters=.false.) calculations during relaxation
> time, then you can calculate stresses using the
> relaxed positions.
>
> Besides I am no sure that lxkcry=.true. is correct in
> your input flle.
>
> Regards,
> Eyvaz.
>
> --- mutombo <mutombo at fzu.cz> wrote:
> > Dear Stefano,
> > Here is my input file. Please  feel free to have a
> > look. The coordinates I am using
> > were obtained from another program:
> >
> > CONTO SCF : bulk electronic structure
> > Si(111)
> > &INPUT   ibrav=  4,
> > celldm(1)=7.2557730,celldm(3)=2.5,nat=10,ntyp=2,
> >      pseudop(1)='Si.vbc',
> >      pseudop(2)='H.vbc',
> >      pseudo_dir =
> > '/scratch/crystal/work/pwscf/pseudo/',
> >      fixatom=0,
> >      iswitch=1,
> >      degauss=0.002,
> >      ltaucry=.false.,
> >      lxkcry=.true.,
> >      tmp_dir='/scratch/crystal/tmp/',
> >      ecut(1) =8.0,
> >      beta(1) = 0.3,
> >      tr2 =  1.0d-12,
> >      lforce=.true., lstres=.false.,
> >      output_pot='Sipot',
> >  /
> >    1.9198  1.1084      7.0944    1
> >    1.9198  1.1084      5.0944    1
> >    1.9198  -1.1084   4.3106    1
> >    1.9198  -1.1084   1.9594    1
> >    0.0000  0.0000      1.1756    1
> >    0.0000  0.0000    -1.1756   1
> >    1.9198  1.1084     -1.9594  1
> >    1.9198  1.1084     -4.3106  1
> >    1.9198  -1.1084   -5.0944  1
> >    1.9198  -1.1084    -6.5744  2
> >   'Si' 1 1 1.0
> >   'H'  1 2 1.0
> >  0
> >  3 3 1 0 0 0
> >
> > Regards,
> >                                   Pingo
> >
> >
> >
> >
> >
> >
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